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(3R,4S)-4-(4-CHLOROPHENYL)-1-METHYLPIPERIDINE-3-CARBOXYLIC ACID METHYL ESTER
(3R,4S)-4-(4-CHLOROPHENYL)-1-METHYLPIPERIDINE-3-CARBOXYLIC ACID METHYL ESTER ID: 3194
CAS:263769-22-8
Supplier: CHIRALBLOCK BIOSCIENCE LLC

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SMILES:[C@H]1([C@H](CCN(C1)C)c1ccc(cc1)Cl)C(=O)OC	
FORMULA: C14H18ClNO2
MASS: 267.7512
EXACT MASS: 267.1026065
INTERATOMIC DISTANCES

              C   1      C   2      C   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5008     0.0000 
   C   3    1.4972     2.5958     0.0000 
   N   4    2.5986     3.0000     3.9671     0.0000 
   C   5    1.5000     2.5986     2.5965     1.5008     0.0000 
   C   6    2.6000     1.5008     3.9673     2.5986     3.0017     0.0000 
   C   7    2.5986     1.5000     2.9980     4.5000     3.9689     2.5986 
   O   8    2.5965     2.9980     1.5000     5.1950     3.9676     4.4989 
   C   9    3.0017     2.5986     4.4989     1.5008     2.6000     1.5000 
   C  10    3.0000     2.5986     2.5965     5.4086     4.5000     3.9699 
   C  11    3.9699     2.5986     4.4989     5.4086     5.1971     3.0000 
   O  12    2.5958     3.9673     1.5008     4.4989     2.9980     5.1958 
   C  13    5.4086     4.5000     5.1950     7.5000     6.8740     5.4086 
   C  14    4.5000     3.9689     3.9676     6.8740     6.0000     5.1971 
   C  15    5.1971     3.9689     5.4074     6.8740     6.5391     4.5000 
  Cl  16    6.8740     6.0000     6.5374     9.0000     8.3518     6.8740 
   C  17    3.9689     4.5000     5.1950     1.5000     2.5986     3.9689 
   C  18    3.9633     5.1917     2.5959     5.9961     4.4953     6.5349 

              C   7      O   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    2.5958     0.0000 
   C   9    3.9689     5.4074     0.0000 
   C  10    1.5008     1.4972     5.1971     0.0000 
   C  11    1.5008     3.9673     4.5000     2.6000     0.0000 
   O  12    4.4989     2.5986     5.4080     3.9671     5.9997     0.0000 
   C  13    3.0000     3.9671     6.8740     2.5986     2.5986     6.5376 
   C  14    2.5986     2.5965     6.5391     1.5000     3.0017     5.1950 
   C  15    2.5986     4.4989     6.0000     3.0017     1.5000     6.8736 
  Cl  16    4.5000     5.1950     8.3518     3.9689     3.9689     7.7936 
   C  17    6.0000     6.5374     2.5986     6.8740     6.8740     5.4074 
   C  18    5.4040     2.9981     6.8706     4.4953     6.8706     1.4973 

              C  13      C  14      C  15     Cl  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.5008     0.0000 
   C  15    1.5008     2.6000     0.0000 
  Cl  16    1.5000     2.5986     2.5986     0.0000 
   C  17    9.0000     8.3518     8.3518    10.5000     0.0000 
   C  18    6.8705     5.4044     7.4970     7.9343     6.8705     0.0000 




ATOMIC CHARGES
   C   1    0.1189789436
   C   2    0.0356384564
   C   3    0.3182498884
   N   4   -0.2710020750
   C   5    0.0836007142
   C   6    0.0222704054
   C   7   -0.0218227392
   O   8   -0.2500557030
   C   9    0.0724955338
   C  10   -0.0033970608
   C  11   -0.0033970608
   O  12   -0.4443569898
   C  13    0.0576517671
   C  14    0.0110715430
   C  15    0.0110715430
  Cl  16   -0.0822447092
   C  17    0.0896465600
   C  18    0.2556009829


BOND ANGLES
   2    1    3   C3   C3   C2    119.956
   2    1    5   C3   C3   C3    119.982
   3    1    5   C2   C3   C3    120.062
   1    2    6   C3   C3   C3    120.037
   1    2    7   C3   C3  Car    119.982
   6    2    7   C3   C3  Car    119.982
   1    3    8   C3   C2   O2    120.062
   1    3   12   C3   C2   O3    119.956
   8    3   12   O2   C2   O3    119.982
   5    4    9   C3   N3   C3    120.037
   5    4   17   C3   N3   C3    119.982
   9    4   17   C3   N3   C3    119.982
   1    5    4   C3   C3   N3    119.982
   2    6    9   C3   C3   C3    119.982
   2    7   10   C3  Car  Car    119.982
   2    7   11   C3  Car  Car    119.982
  10    7   11  Car  Car  Car    120.037
   4    9    6   N3   C3   C3    119.982
   7   10   14  Car  Car  Car    119.982
   7   11   15  Car  Car  Car    119.982
   3   12   18   C2   O3   C3    119.958
  15   13   16  Car  Car   Cl    119.982
  14   13   15  Car  Car  Car    120.037
  14   13   16  Car  Car   Cl    119.982
  10   14   13  Car  Car  Car    119.982
  11   15   13  Car  Car  Car    119.982


TORSION ANGLES
   6    2    1    3    179.974
   6    2    1    5      0.026
   7    2    1    3      0.026
   7    2    1    5    179.974
   2    1    3    8      0.026
   2    1    3   12    179.974
   5    1    3    8    179.974
   5    1    3   12      0.026
   9    4    5    1      0.026
  17    4    5    1    179.974
   4    5    1    2      0.026
   4    5    1    3    179.974
   9    6    2    1      0.026
   9    6    2    7    179.974
   1    2    7   10      0.026
   1    2    7   11    179.974
   6    2    7   10    179.974
   6    2    7   11      0.026
   6    9    4    5      0.026
   6    9    4   17    179.974
  14   10    7    2    179.974
  14   10    7   11      0.026
  15   11    7    2    179.974
  15   11    7   10      0.026
  18   12    3    1    179.974
  18   12    3    8      0.026
  16   13   15   11    179.974
  14   13   15   11      0.026
  13   14   10    7      0.026
  13   15   11    7      0.026
   2    6    9    4      0.026
  10   14   13   15      0.026
  10   14   13   16    179.974


CHIRAL ATOMS
  10   14   13   16    179.974
  10   14   13   16    179.974